乙烷高斯程序應(yīng)用

1、優(yōu)選文檔優(yōu)選文檔PAGEPAGE10優(yōu)選文檔PAGE乙烷分子高斯程序應(yīng)用1、用HyperChem程序畫乙烷分子圖，保存為*.PDB格式2、設(shè)置工作環(huán)境3、格式轉(zhuǎn)變：4、分子構(gòu)型進(jìn)行優(yōu)化（opt）5、進(jìn)行振動解析、單點計算6、計算結(jié)果輸出：優(yōu)化結(jié)果輸出：FinalstructureintermsofinitialZ-matrix:CC,1,R2H,1,R3,2,A3H,1,R4,2,A4,3,D4,0H,1,R4,2,A4,3,-D4,0H,2,R6,1,A6,3,180.,0H,2,R7,1,A7,3,D7,0H,2,R7,1,A7,3,-D7,0Variables:R2=1.R3=1.085

2、1582R4=1.08516911R6=1.08517148R7=1.08518242A3=111.A4=111.A6=111.A7=111.D4=119.D7=-60.000242381|1|GINC-UNK|FOpt|RHF|6-31G(d)|C2H6|PCUSER|11-Jan-1911|0|#HF/6-31G*OPT|乙烷|0,1|C,0.0000021919,0.,-0.16|C,-0.0000021919,0.,0.76|H,1.06,-0.0000000002,-1.64|H,-0.95,-0.14,-1.5|H,-0.93,0.16,-1.5|H,-1.01,0.0000000

3、002,1.01|H,0.68,-0.04,1.84|H,0.71,0.02,1.84|Version=x86-Win32-G94RevE.1|State=1-A|HF=-79.2287541|RMSD=5.028e-010|RMSF=1.707e-004|Dipole=0.,0.,-0.0000069|PG=CSSG(C2H2),X(H4)|HEWHOLAUGHSLASTPROBABLYDIDNTGETTHEJOKE.Jobcputime:0days0hours0minutes8.0seconds.Filelengths(MBytes):RWF=5Int=0D2E=0Chk=2Scr=1No

4、rmalterminationofGaussian94振動解析結(jié)果:123AAAFrequencies-320.9807887.6569887.6878Red.masses-1.00781.05621.0562Frcconsts-.0612.4903.4904IRInten-.00002.49972.4996RamanActiv-.0000.0000.0000Depolar-.0000.7500.7500AtomANXYZXYZXYZ16.00.00.00-.05.00.00.00.00.0526.00.00.00-.05.00.00.00.00.0531.00.00.41.16.51.00.

5、00.00-.2241.35.00-.20.20-.26-.03.03.44-.1751-.35.00-.20.20-.26.03-.03-.44-.1761.00.00.41.16.51.00.00.00-.2271-.35.00-.20.20-.26.03-.03-.44-.1781.35.00-.20.20-.26-.03.03.44-.17456AAAFrequencies-1062.16291337.05081337.0597Red.masses-3.13081.45441.4544Frcconsts-2.08111.53191.5320IRInten-.0000.0000.0000

6、RamanActiv-13.90633.10513.1046Depolar-.3025.7500.7500AtomANXYZXYZXYZ16.00.31.00.14.00.00.00.00.1426.00-.31.00-.14.00.00.00.00-.1431.02.37.00-.06-.51.00.00.00-.2541-.01.37-.01-.20.25.08.08.44-.1151-.01.37.01-.20.25-.08-.08-.44-.1161-.02-.37.00.06.51.00.00.00.2571.01-.37-.01.20-.25.08.08.44.1181.01-.3

7、7.01.20-.25-.08-.08-.44.11789AAAFrequencies-1546.78731578.77801643.8192Red.masses-1.19841.27401.0212Frcconsts-1.68931.87091.6259IRInten-.1468.0000.0000RamanActiv-.00004.166038.8356Depolar-.6187.7157.7500AtomANXYZXYZXYZ16.00.09.00.00-.11.00-.02.00.0026.00.09.00.00.11.00.02.00.0031-.17-.37.00.18.36.00

8、-.12-.28.0041.08-.37.14-.09.36-.15.34.14-.2651.08-.37-.14-.09.36.15.34.14.2661-.16-.37.00-.18-.36.00.12.28.0071.08-.37-.14.09-.36-.15-.34-.14-.2681.08-.37.14.09-.36.15-.34-.14.26101112AAAFrequencies-1643.82121649.71781649.7193Red.masses-1.02121.06281.0628Frcconsts-1.62591.70411.7041IRInten-.00005.71

9、015.7108RamanActiv-38.8364.0001.0001Depolar-.7500.7500.7500AtomANXYZXYZXYZ16.00.00-.02.00.00-.05.05.00.0026.00.00.02.00.00-.05.05.00.0031.00.00.49.00.00.52.12.22.0041-.26.24.04-.28.19.04-.36-.11.2851.26-.24.04.28-.19.04-.36-.11-.2861.00.00-.49.00.00.52.12.22.0071-.26.24-.04.28-.19.04-.36-.11-.2881.2

10、6-.24-.04-.28.19.04-.36-.11.28131415AAAFrequencies-3203.21753209.34603253.3299Red.masses-1.03401.03791.1032Frcconsts-6.25106.29866.8798IRInten-72.4201.0057.0008RamanActiv-.0175221.0308150.1856Depolar-.0191.0193.7500AtomANXYZXYZXYZ16.00.03.00.00-.04.00.00.00-.0726.00.03.00.00.04.00.00.00.0731.38-.14.

11、00-.39.14.00.00.00-.0141-.19-.14-.33.19.14.33.24.18.4051-.19-.14.33.19.14-.33-.24-.18.4061.39-.14.00.38-.14.00.00.00.0171-.19-.14.34-.19-.14.33.24.18-.4081-.19-.14-.34-.19-.14-.33-.24-.18-.40161718AAAFrequencies-3253.39813278.44623278.5130Red.masses-1.10321.10371.1037Frcconsts-6.88016.98916.9894IRIn

12、ten-.0008101.4189101.4133RamanActiv-150.1842.0011.0011Depolar-.7500.7500.7500AtomANXYZXYZXYZ16-.07.00.00.00.00.07.07.00.0026.07.00.00.00.00.07.07.00.0031.54-.20.00.00.00.01-.54.21.0041.12.10.24-.24-.18-.40-.13-.10-.2451.12.10-.24.24.18-.40-.13-.10.2461-.54.20.00.00.00.01-.54.21.0071-.12-.10.24.24.18

13、-.40-.12-.10.2481-.12-.10-.24-.24-.18-.40-.12-.10-.24Zero-pointvibrationalenergy209475.1(Joules/Mol)50.06574(Kcal/Mol)WARNING-EXPLICITCONSIDERATIONOF1DEGREESOFFREEDOMASVIBRATIONSMAYCAUSESIGNIFICANTERRORVIBRATIONALTEMPERATURES:461.821277.131277.181528.211923.71(KELVIN)1923.722225.472271.502365.082365.082373.562373.564608.694617.514680.794680.894716.934717.02Zero-pointcorrection=.079785(Hartree/Particle)ThermalcorrectiontoEnergy=.083192ThermalcorrectiontoEnthalpy=.084136Thermalcorre